ethyl 3-(2-chloropropanoyl)-2-iodobenzoate

C12H12ClIO3 — CID 134642706

IUPACethyl 3-(2-chloropropanoyl)-2-iodobenzoate
SMILESCCOC(=O)c1cccc(C(=O)C(C)Cl)c1I
InChIInChI=1S/C12H12ClIO3/c1-3-17-12(16)9-6-4-5-8(10(9)14)11(15)7(2)13/h4-7H,3H2,1-2H3
InChIKeySUHROXHFTMZROI-UHFFFAOYSA-N
MW366.58 g/mol
LogP3.28
Rot. Bonds4

About ethyl 3-(2-chloropropanoyl)-2-iodobenzoate

ethyl 3-(2-chloropropanoyl)-2-iodobenzoate (PubChem CID 134642706) has the molecular formula C12H12ClIO3 and a molecular weight of 366.58 g/mol. Its IUPAC name is ethyl 3-(2-chloropropanoyl)-2-iodobenzoate.

Molecular Properties

Compound Nameethyl 3-(2-chloropropanoyl)-2-iodobenzoate
PubChem CID134642706
Molecular FormulaC12H12ClIO3
Molecular Weight366.58 g/mol
Exact Mass365.95
IUPAC Nameethyl 3-(2-chloropropanoyl)-2-iodobenzoate
SMILESCCOC(=O)c1cccc(C(=O)C(C)Cl)c1I
InChIInChI=1S/C12H12ClIO3/c1-3-17-12(16)9-6-4-5-8(10(9)14)11(15)7(2)13/h4-7H,3H2,1-2H3
InChIKeySUHROXHFTMZROI-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.58
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-chloropropanoyl)-3-methylbenzoate
CID 134631728
ethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate
CID 134640787
ethyl 3-(bromomethyl)-2-(2-chloropropanoyl)benzoate
CID 134648939
ethyl 2-(2-chloropropanoyl)-6-(hydroxymethyl)benzoate
CID 134643441
ethyl 3-ethylsulfanyl-2-iodobenzoate
CID 91876292
ethyl 5-amino-2-(2-chloropropanoyl)benzoate
CID 134644200
ethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)benzoate
CID 134644964
ethyl 2-iodo-3-(pyrrolidine-1-carbonyl)benzoate
CID 169449719
ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate
CID 146010362
ethyl 3-(2-chloropropanoyl)-5-iodobenzoate
CID 134642637
ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate
CID 134642958
ethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate
CID 134648937

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloropropanoyl)-2-iodobenzoate?
The IUPAC name of ethyl 3-(2-chloropropanoyl)-2-iodobenzoate (CID 134642706) is ethyl 3-(2-chloropropanoyl)-2-iodobenzoate.
What is the SMILES notation for ethyl 3-(2-chloropropanoyl)-2-iodobenzoate?
The canonical SMILES for ethyl 3-(2-chloropropanoyl)-2-iodobenzoate is CCOC(=O)c1cccc(C(=O)C(C)Cl)c1I.
What is the InChIKey of ethyl 3-(2-chloropropanoyl)-2-iodobenzoate?
The InChIKey is SUHROXHFTMZROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClIO3/c1-3-17-12(16)9-6-4-5-8(10(9)14)11(15)7(2)13/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-(2-chloropropanoyl)-2-iodobenzoate?
ethyl 3-(2-chloropropanoyl)-2-iodobenzoate has a molecular weight of 366.58 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloropropanoyl)-2-iodobenzoate is sourced from PubChem (CID 134642706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).